[4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

C35H26N2O6 — CID 98326731

About [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

[4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (PubChem CID 98326731) has the molecular formula C35H26N2O6 and a molecular weight of 570.60 g/mol. Its IUPAC name is [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• PubChem CID: 98326731
• Molecular Formula: C35H26N2O6
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.18
• IUPAC Name: [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H26N2O6/c1-41-29-21-24(19-20-28(29)42-35(40)23-12-4-2-5-13-23)31-30-32(43-37(31)25-15-6-3-7-16-25)34(39)36(33(30)38)27-18-10-14-22-11-8-9-17-26(22)27/h2-21,30-32H,1H3/t30-,31+,32-/m0/s1
• InChIKey: QRFDFRRFGPLMDF-QAXCHELISA-N
• XLogP: 6.12
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (CID 98326731) is [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The InChIKey is QRFDFRRFGPLMDF-QAXCHELISA-N. The full InChI is InChI=1S/C35H26N2O6/c1-41-29-21-24(19-20-28(29)42-35(40)23-12-4-2-5-13-23)31-30-32(43-37(31)25-15-6-3-7-16-25)34(39)36(33(30)38)27-18-10-14-22-11-8-9-17-26(22)27/h2-21,30-32H,1H3/t30-,31+,32-/m0/s1.

What are the key properties of [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

[4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate has a molecular weight of 570.60 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 98326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).